smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2N2CCOCC2)cc1 ZINC000007059967 204231255 /nfs/dbraw/zinc/23/12/55/204231255.db2.gz HIZPMWNONWOMPF-UHFFFAOYSA-N -2 1 396.852 2.676 50 0 GFAAML CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)[O-])c2c(F)cccc2Cl)c1[O-] ZINC000218203539 570816418 /nfs/dbraw/zinc/81/64/18/570816418.db2.gz LXZNQIBYJUDPSA-QMMMGPOBSA-N -2 1 383.759 2.656 50 0 GFAAML O=C([O-])c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000005928784 204157175 /nfs/dbraw/zinc/15/71/75/204157175.db2.gz GZEDYOMCLIIYMQ-UHFFFAOYSA-N -2 1 381.413 2.866 50 0 GFAAML C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])[C@@H]1CCCO1 ZINC000078597033 205375588 /nfs/dbraw/zinc/37/55/88/205375588.db2.gz YBQFZZMUBCLJQN-NHYWBVRUSA-N -2 1 396.490 2.552 50 0 GFAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)cc1O ZINC000002701379 570505591 /nfs/dbraw/zinc/50/55/91/570505591.db2.gz SGJKDCKJVCKCBV-UHFFFAOYSA-N -2 1 384.369 2.610 50 0 GFAAML CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)[O-])c2c(F)cccc2Cl)c1[O-] ZINC000218203455 570816598 /nfs/dbraw/zinc/81/65/98/570816598.db2.gz LXZNQIBYJUDPSA-MRVPVSSYSA-N -2 1 383.759 2.656 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(C(=O)N(C)C)c2)c1C ZINC000022514536 570319356 /nfs/dbraw/zinc/31/93/56/570319356.db2.gz MGTGRRXNPUXIBD-UHFFFAOYSA-N -2 1 376.434 2.504 50 0 GFAAML O=C([O-])c1ccc(F)c([N-]S(=O)(=O)c2cnn(-c3ccccc3F)c2)c1 ZINC000078877884 205375492 /nfs/dbraw/zinc/37/54/92/205375492.db2.gz HCKVBSJTCGFOFP-UHFFFAOYSA-N -2 1 379.344 2.650 50 0 GFAAML COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1Br ZINC000014185870 551110156 /nfs/dbraw/zinc/11/01/56/551110156.db2.gz PNSOUUDWOZLJPF-UHFFFAOYSA-N -2 1 386.223 2.957 50 0 GFAAML CCOc1ccc(S(=O)(=O)[N-]c2cnc(N(CC)CC)c(C(=O)[O-])c2)cc1 ZINC000035397665 570348994 /nfs/dbraw/zinc/34/89/94/570348994.db2.gz KBUMMYDVAQHUNG-UHFFFAOYSA-N -2 1 393.465 2.826 50 0 GFAAML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OCC(F)(F)F)nc1 ZINC000042792421 570893781 /nfs/dbraw/zinc/89/37/81/570893781.db2.gz IHTAYPVUGARFDA-UHFFFAOYSA-N -2 1 390.339 2.830 50 0 GFAAML Cc1cc([N-]S(=O)(=O)c2cc(F)c(Cl)c(C(=O)[O-])c2)ccc1C(=O)[O-] ZINC000084090017 570997482 /nfs/dbraw/zinc/99/74/82/570997482.db2.gz OSKGKBYELVMFJN-UHFFFAOYSA-N -3 1 387.772 2.985 50 0 GFAAML O=S(=O)([N-]c1nccs1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000072312999 205323330 /nfs/dbraw/zinc/32/33/30/205323330.db2.gz ZXCVTFAKPQDEIN-UHFFFAOYSA-N -2 1 395.487 2.745 50 0 GFAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCC1(CC(=O)[O-])CCCCC1 ZINC000006624312 570508758 /nfs/dbraw/zinc/50/87/58/570508758.db2.gz GHMDLZFWKVUJMA-UHFFFAOYSA-N -2 1 387.432 2.891 50 0 GFAAML Cn1cc(C(=O)[O-])c(-c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2)n1 ZINC000078699064 208063321 /nfs/dbraw/zinc/06/33/21/208063321.db2.gz CCNAREPHUUMPCF-UHFFFAOYSA-N -2 1 375.381 2.725 50 0 GFAAML O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2c(F)cccc2-n2cccn2)c1 ZINC000078953828 208067159 /nfs/dbraw/zinc/06/71/59/208067159.db2.gz ATKHSTDXEWXJMP-UHFFFAOYSA-N -2 1 379.344 2.650 50 0 GFAAML COC(=O)C[C@H](c1c(Cc2ccccc2)[n-][nH]c1=O)c1ccc(C(=O)[O-])cc1 ZINC000096116304 209010835 /nfs/dbraw/zinc/01/08/35/209010835.db2.gz OZBVDCMBJLXETK-INIZCTEOSA-N -2 1 380.400 2.687 50 0 GFAAML O=C([O-])CCc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000012429192 570658208 /nfs/dbraw/zinc/65/82/08/570658208.db2.gz RCTYFLVEQDOWFA-UHFFFAOYSA-N -2 1 388.445 2.631 50 0 GFAAML CCC[C@@H](CC(=O)[O-])NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000095989915 208249923 /nfs/dbraw/zinc/24/99/23/208249923.db2.gz RIFBOUXNEJKXNX-HNNXBMFYSA-N -2 1 390.461 2.861 50 0 GFAAML O=C([O-])c1cc(F)c(F)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000060367200 209001275 /nfs/dbraw/zinc/00/12/75/209001275.db2.gz OOSVEUXWQHZEBD-UHFFFAOYSA-N -2 1 385.344 2.625 50 0 GFAAML CCN(CC)C(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000013362674 221266946 /nfs/dbraw/zinc/26/69/46/221266946.db2.gz CWDGFMRCDPENDT-UHFFFAOYSA-N -2 1 394.424 2.807 50 0 GFAAML CC(=O)c1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])OCCCO3)cc1 ZINC000010657350 570993377 /nfs/dbraw/zinc/99/33/77/570993377.db2.gz GXXXECGSRYXUHL-UHFFFAOYSA-N -2 1 391.401 2.550 50 0 GFAAML COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(F)cc2F)c1OC ZINC000096747821 208321614 /nfs/dbraw/zinc/32/16/14/208321614.db2.gz JUHUHQZWUCCUTN-UTCJRWHESA-N -2 1 399.371 2.881 50 0 GFAAML Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)c1C ZINC000013359980 570754010 /nfs/dbraw/zinc/75/40/10/570754010.db2.gz KNTRUTMQMNTISY-UHFFFAOYSA-N -2 1 390.461 2.535 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(N)=O)c2)c1C ZINC000028258953 551123499 /nfs/dbraw/zinc/12/34/99/551123499.db2.gz YFJILQNXVRLZLM-UHFFFAOYSA-N -2 1 382.825 2.555 50 0 GFAAML O=C([O-])c1nccnc1C(=O)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1 ZINC000072401605 208014407 /nfs/dbraw/zinc/01/44/07/208014407.db2.gz MSHTXAVIIZARDT-UHFFFAOYSA-N -2 1 376.328 2.941 50 0 GFAAML CC[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1)C(=O)[O-] ZINC000095970434 208248750 /nfs/dbraw/zinc/24/87/50/208248750.db2.gz IGKJYUPICDCGFI-OAHLLOKOSA-N -2 1 394.424 2.528 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c(c2)OCCCO3)c1C ZINC000006604472 570495694 /nfs/dbraw/zinc/49/56/94/570495694.db2.gz JWJOIBYGPZURAD-UHFFFAOYSA-N -2 1 377.418 2.964 50 0 GFAAML CN1c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)c3cccc(c23)C1=O ZINC000000816437 206324171 /nfs/dbraw/zinc/32/41/71/206324171.db2.gz BLEGSMPCBQYWFG-UHFFFAOYSA-N -2 1 382.397 2.929 50 0 GFAAML COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1Br ZINC000003886254 551094505 /nfs/dbraw/zinc/09/45/05/551094505.db2.gz MRDCGNWZIAKLBP-UHFFFAOYSA-N -2 1 386.223 2.957 50 0 GFAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1O ZINC000013464517 551109013 /nfs/dbraw/zinc/10/90/13/551109013.db2.gz ZCKPBAIANMKQJN-UHFFFAOYSA-N -2 1 377.296 2.790 50 0 GFAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000002098085 570941788 /nfs/dbraw/zinc/94/17/88/570941788.db2.gz SENWQXATZZWXQH-IBGZPJMESA-N -2 1 381.384 2.682 50 0 GFAAML COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Br)cc1 ZINC000000797245 570709513 /nfs/dbraw/zinc/70/95/13/570709513.db2.gz MDEBFGFCGFZBGZ-UHFFFAOYSA-N -2 1 386.223 2.957 50 0 GFAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(OCC(F)(F)F)nc2)ccc1F ZINC000042792451 210804216 /nfs/dbraw/zinc/80/42/16/210804216.db2.gz DWGSJPDRYCHVLD-UHFFFAOYSA-N -2 1 394.302 2.661 50 0 GFAAML Cc1cc(C(=O)Nn2c(=O)c3c(C)c(C(=O)[O-])sc3[n-]c2=S)cs1 ZINC000017077978 210202316 /nfs/dbraw/zinc/20/23/16/210202316.db2.gz XUOSSXWPBOLUSM-UHFFFAOYSA-N -2 1 381.460 2.881 50 0 GFAAML COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c1 ZINC000005135045 570424207 /nfs/dbraw/zinc/42/42/07/570424207.db2.gz QVFIXDUUDUOXKC-UHFFFAOYSA-N -2 1 377.418 2.897 50 0 GFAAML CC(C)Cc1ccc(S(=O)(=O)[N-]c2cnc(N(C)C)c(C(=O)[O-])c2)cc1 ZINC000064843444 570563388 /nfs/dbraw/zinc/56/33/88/570563388.db2.gz JDFQRIVYHVFDMN-UHFFFAOYSA-N -2 1 377.466 2.845 50 0 GFAAML CC[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1)C(=O)[O-] ZINC000095970433 211289448 /nfs/dbraw/zinc/28/94/48/211289448.db2.gz IGKJYUPICDCGFI-HNNXBMFYSA-N -2 1 394.424 2.528 50 0 GFAAML C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])[C@H]1CCCO1 ZINC000078597048 211146944 /nfs/dbraw/zinc/14/69/44/211146944.db2.gz YBQFZZMUBCLJQN-XHDPSFHLSA-N -2 1 396.490 2.552 50 0 GFAAML COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1 ZINC000013342693 551108724 /nfs/dbraw/zinc/10/87/24/551108724.db2.gz DMAAQZWMCIMHJB-UHFFFAOYSA-N -2 1 383.809 2.934 50 0 GFAAML CN(Cc1nc(=O)c2sccc2[n-]1)C(=O)c1cc(Br)ccc1[O-] ZINC000022185386 570306827 /nfs/dbraw/zinc/30/68/27/570306827.db2.gz DCFVIABNTNUITQ-UHFFFAOYSA-N -2 1 394.250 2.725 50 0 GFAAML O=C([O-])c1cc(NC(=O)c2ccc(C=C3SC(=O)[N-]C3=O)cc2)ccc1O ZINC000005346171 570561061 /nfs/dbraw/zinc/56/10/61/570561061.db2.gz IGALEVPFPMTEFZ-VGOFMYFVSA-N -2 1 384.369 2.667 50 0 GFAAML Cc1ccc(C(=O)N[C@@H](c2nnc(-c3cccs3)o2)[P@](=O)([O-])O)cc1 ZINC000041154266 570648279 /nfs/dbraw/zinc/64/82/79/570648279.db2.gz ATUJPFIVCYBDQE-OAHLLOKOSA-N -2 1 379.334 2.713 50 0 GFAAML Cc1ccc(C(=O)N[C@@H](c2nnc(-c3cccs3)o2)P(=O)([O-])[O-])cc1 ZINC000041154266 570648282 /nfs/dbraw/zinc/64/82/82/570648282.db2.gz ATUJPFIVCYBDQE-OAHLLOKOSA-N -2 1 379.334 2.713 50 0 GFAAML O=C([O-])Cn1ccc([N-]C(=O)OC(c2ccccc2)c2ccccc2)nc1=O ZINC000016696939 210195151 /nfs/dbraw/zinc/19/51/51/210195151.db2.gz VPWKJWIKZUONJA-UHFFFAOYSA-N -2 1 379.372 2.666 50 0 GFAAML CC(C)Cn1nc(C(=O)[O-])c2c1CCN(C(=O)Cc1ccc([O-])c(Cl)c1)C2 ZINC000067956246 211030526 /nfs/dbraw/zinc/03/05/26/211030526.db2.gz ZSTAQEWBHCNLTA-UHFFFAOYSA-N -2 1 391.855 2.724 50 0 GFAAML COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1 ZINC000005135047 570424224 /nfs/dbraw/zinc/42/42/24/570424224.db2.gz ILYLCLQEFKBMBW-UHFFFAOYSA-N -2 1 377.418 2.600 50 0 GFAAML COC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c(C)c1 ZINC000012734459 570977345 /nfs/dbraw/zinc/97/73/45/570977345.db2.gz HBVUEQPTNPLPNW-UHFFFAOYSA-N -2 1 377.418 2.897 50 0 GFAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)cc1 ZINC000008745277 221054414 /nfs/dbraw/zinc/05/44/14/221054414.db2.gz BWUPXFNXJPQJHO-UHFFFAOYSA-N -2 1 388.445 2.631 50 0 GFAAML CCN(CC)C(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000007709216 221007447 /nfs/dbraw/zinc/00/74/47/221007447.db2.gz DHURKUYPVJDLEY-UHFFFAOYSA-N -2 1 390.461 2.976 50 0 GFAAML CN1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])c3cccc(c23)C1=O ZINC000004660896 570390513 /nfs/dbraw/zinc/39/05/13/570390513.db2.gz GUABNFZTQZJDSR-UHFFFAOYSA-N -2 1 382.397 2.929 50 0 GFAAML COc1cccc(C=C2NC(=S)[N-]C2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000035105434 570549710 /nfs/dbraw/zinc/54/97/10/570549710.db2.gz TVWJYKLCWUGMJO-NTEUORMPSA-N -2 1 384.413 2.729 50 0 GFAAML O=C([O-])COc1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000007360747 570758315 /nfs/dbraw/zinc/75/83/15/570758315.db2.gz CRQWYKCYAVTHHD-UHFFFAOYSA-N -2 1 386.223 2.713 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(-c3nncn3C)c2)c1C ZINC000031776984 601321516 /nfs/dbraw/zinc/32/15/16/601321516.db2.gz DBZONKVGZODASF-UHFFFAOYSA-N -2 1 386.433 2.598 50 0 GFAAML COc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])ccc1Br ZINC000008715005 221051523 /nfs/dbraw/zinc/05/15/23/221051523.db2.gz ZSWVJIFHGFSXLC-UHFFFAOYSA-N -2 1 386.223 2.957 50 0 GFAAML CCN(CC)c1ncc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)cc1C(=O)[O-] ZINC000064843430 222084712 /nfs/dbraw/zinc/08/47/12/222084712.db2.gz OJJVPAKAAXCJAB-UHFFFAOYSA-N -2 1 391.449 2.629 50 0 GFAAML O=C([O-])c1nccnc1C(=O)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1 ZINC000072401979 570344929 /nfs/dbraw/zinc/34/49/29/570344929.db2.gz JEHSCBCQZGWNPH-UHFFFAOYSA-N -2 1 376.328 2.941 50 0 GFAAML CC(C)[C@H]1Cc2c(sc3c2-c2n[n-]c(=S)n2-c2nnc([S-])n2-3)CO1 ZINC000005897302 570460710 /nfs/dbraw/zinc/46/07/10/570460710.db2.gz MUGLCSNKZBMAQY-SSDOTTSWSA-N -2 1 378.508 2.938 50 0 GFAAML Cc1ccc(C(=O)N(C)C)cc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000042793126 570893391 /nfs/dbraw/zinc/89/33/91/570893391.db2.gz ZJUISDAPDFARJM-UHFFFAOYSA-N -2 1 376.434 2.504 50 0 GFAAML CC(=O)N1CCc2cc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc(C)c3C)ccc21 ZINC000012521455 221201024 /nfs/dbraw/zinc/20/10/24/221201024.db2.gz ASLLFBNQYMPEAD-UHFFFAOYSA-N -2 1 388.445 2.711 50 0 GFAAML CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCOCC2)cc1 ZINC000035209371 570263624 /nfs/dbraw/zinc/26/36/24/570263624.db2.gz GKHZYYNIYHPYFR-UHFFFAOYSA-N -2 1 390.461 2.585 50 0 GFAAML O=C([O-])c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(Cl)cc1[O-])CC2 ZINC000067804225 222158754 /nfs/dbraw/zinc/15/87/54/222158754.db2.gz XVQONNJORRNQAR-UHFFFAOYSA-N -2 1 375.812 2.549 50 0 GFAAML Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)CCC(=O)[O-])cc2)cc1C(=O)[O-] ZINC000072312984 570649440 /nfs/dbraw/zinc/64/94/40/570649440.db2.gz NYQAJJPOBXFRDT-UHFFFAOYSA-N -3 1 391.401 2.542 50 0 GFAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc2c1OCCO2 ZINC000057115856 205152859 /nfs/dbraw/zinc/15/28/59/205152859.db2.gz BFQVFOUHSMGQRT-UHFFFAOYSA-N -2 1 387.772 2.749 50 0 GFAAML O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCCO3)cc1 ZINC000023018956 570340593 /nfs/dbraw/zinc/34/05/93/570340593.db2.gz ZQFQKMXAUVNBJX-RUDMXATFSA-N -2 1 375.402 2.747 50 0 GFAAML COc1cc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)ccc1Br ZINC000032601647 570512147 /nfs/dbraw/zinc/51/21/47/570512147.db2.gz FTXKJERLQDBAIC-UHFFFAOYSA-N -2 1 386.223 2.957 50 0 GFAAML O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(N3CCOCC3)cc2)c1 ZINC000013340676 570753447 /nfs/dbraw/zinc/75/34/47/570753447.db2.gz RFHAZTRXLRIFHG-UHFFFAOYSA-N -2 1 396.852 2.676 50 0 GFAAML CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1 ZINC000013360039 570754018 /nfs/dbraw/zinc/75/40/18/570754018.db2.gz OTTPTDZHIDWECQ-UHFFFAOYSA-N -2 1 390.461 2.599 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(N3CCOC3=O)c2)c1C ZINC000031719984 204904309 /nfs/dbraw/zinc/90/43/09/204904309.db2.gz ODWFPVKNVIEDNW-UHFFFAOYSA-N -2 1 390.417 2.759 50 0 GFAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(F)c2)cc2c1OCCO2 ZINC000057118599 205154235 /nfs/dbraw/zinc/15/42/35/205154235.db2.gz GSZPRGCRTGCOOQ-UHFFFAOYSA-N -2 1 387.772 2.749 50 0 GFAAML COc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)ccc1Br ZINC000004660792 204061063 /nfs/dbraw/zinc/06/10/63/204061063.db2.gz LDNMNIRTCCNIKN-UHFFFAOYSA-N -2 1 386.223 2.957 50 0 GFAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OC(F)(F)O3)cc1 ZINC000007726577 204247198 /nfs/dbraw/zinc/24/71/98/204247198.db2.gz ZEIWEHWEJSUTRA-UHFFFAOYSA-N -2 1 385.344 2.826 50 0 GFAAML CC(=O)N1CCCc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3C(=O)[O-])cc21 ZINC000097212554 136188357 /nfs/dbraw/zinc/18/83/57/136188357.db2.gz VXLXYJCZYANMBW-UHFFFAOYSA-N -2 1 392.408 2.624 50 0 GFAAML Cc1c(C(=O)[O-])sc2[n-]c(=S)n(NC(=O)Cc3cccs3)c(=O)c12 ZINC000017077979 551112226 /nfs/dbraw/zinc/11/22/26/551112226.db2.gz HBPNKDBJACRAMJ-UHFFFAOYSA-N -2 1 381.460 2.502 50 0 GFAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)ccc1Br ZINC000040205469 654620879 /nfs/dbraw/zinc/62/08/79/654620879.db2.gz KBTFHIYGRITGBN-UHFFFAOYSA-N -2 1 396.222 2.824 50 0 GFAAML C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])[C@@H]1CCCO1 ZINC000078597038 205376264 /nfs/dbraw/zinc/37/62/64/205376264.db2.gz YBQFZZMUBCLJQN-ABAIWWIYSA-N -2 1 396.490 2.552 50 0 GFAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000002098086 570941780 /nfs/dbraw/zinc/94/17/80/570941780.db2.gz SENWQXATZZWXQH-LJQANCHMSA-N -2 1 381.384 2.682 50 0 GFAAML Cc1ccc2nc(SCC(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)[nH]c2c1 ZINC000004741874 570401275 /nfs/dbraw/zinc/40/12/75/570401275.db2.gz ZBXWFNICRBZOGX-UHFFFAOYSA-N -2 1 385.401 2.999 50 0 GFAAML CC(C)n1nnc(-c2ccc([O-])c(NC(=O)Cc3ccccc3C(=O)[O-])c2)n1 ZINC000071288786 570889368 /nfs/dbraw/zinc/88/93/68/570889368.db2.gz PNIFHEUNBDMQIY-UHFFFAOYSA-N -2 1 381.392 2.506 50 0 GFAAML O=C([O-])c1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc(C(=O)[O-])c1 ZINC000000953503 206337519 /nfs/dbraw/zinc/33/75/19/206337519.db2.gz WSIXESJELOWBSM-UHFFFAOYSA-N -2 1 389.307 2.903 50 0 GFAAML Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)no1 ZINC000001044768 206346173 /nfs/dbraw/zinc/34/61/73/206346173.db2.gz AGUBCILTCYIYFT-UHFFFAOYSA-N -2 1 393.446 2.585 50 0 GFAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2N2CCOCC2)c1 ZINC000014097788 207010819 /nfs/dbraw/zinc/01/08/19/207010819.db2.gz DESJVNPPMDACEC-UHFFFAOYSA-N -2 1 396.852 2.676 50 0 GFAAML Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CC3)c(=O)c2c1 ZINC000004647417 570801065 /nfs/dbraw/zinc/80/10/65/570801065.db2.gz SBBLRTFJQDSZLU-UHFFFAOYSA-N -2 1 397.456 2.530 50 0 GFAAML C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-])[C@H]1CCCO1 ZINC000078597054 208063030 /nfs/dbraw/zinc/06/30/30/208063030.db2.gz YBQFZZMUBCLJQN-IAQYHMDHSA-N -2 1 396.490 2.552 50 0 GFAAML Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)c1 ZINC000004548577 570383486 /nfs/dbraw/zinc/38/34/86/570383486.db2.gz KOJDPUICKGBEMM-UHFFFAOYSA-N -2 1 376.434 2.908 50 0 GFAAML Cc1ccc(C(=O)N(C)C)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000042793121 570893399 /nfs/dbraw/zinc/89/33/99/570893399.db2.gz LUEJPPLHADZKJF-UHFFFAOYSA-N -2 1 376.434 2.504 50 0 GFAAML Cc1ccc(S(=O)(=O)[N-]c2ccc(OCC(F)(F)F)nc2)cc1C(=O)[O-] ZINC000042792441 570893843 /nfs/dbraw/zinc/89/38/43/570893843.db2.gz UKRJSBPVGIVOCG-UHFFFAOYSA-N -2 1 390.339 2.830 50 0 GFAAML O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)C1 ZINC000032081077 207390406 /nfs/dbraw/zinc/39/04/06/207390406.db2.gz CEAVSBHMEUMOGY-LLVKDONJSA-N -2 1 394.836 2.578 50 0 GFAAML Cc1ccc(C(=O)NCCCC(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000095424147 208181953 /nfs/dbraw/zinc/18/19/53/208181953.db2.gz NEGSAUCYVMWKSQ-UHFFFAOYSA-N -2 1 394.424 2.530 50 0 GFAAML Cc1cc([O-])c2c(C)c(CC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c(=O)oc2c1 ZINC000238937447 570455475 /nfs/dbraw/zinc/45/54/75/570455475.db2.gz VLOGMKZYJPGCIT-HDJSIYSDSA-N -2 1 387.432 2.665 50 0 GFAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000002106255 570948513 /nfs/dbraw/zinc/94/85/13/570948513.db2.gz DJSBYOCVGPTSDU-SFHVURJKSA-N -2 1 395.411 2.552 50 0 GFAAML Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(Cl)c1N(C)C ZINC000065474529 570822988 /nfs/dbraw/zinc/82/29/88/570822988.db2.gz KPVOCJZGWSVJRZ-UHFFFAOYSA-N -2 1 384.841 2.919 50 0 GFAAML Cc1cc([O-])c2c(C)c(CC(=O)N[C@H](C(=O)[O-])c3ccccc3)c(=O)oc2c1 ZINC000020412611 210331945 /nfs/dbraw/zinc/33/19/45/210331945.db2.gz JKTAMJMOMNPXKG-IBGZPJMESA-N -2 1 381.384 2.600 50 0 GFAAML O=C([O-])CCSCC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000020081174 210313906 /nfs/dbraw/zinc/31/39/06/210313906.db2.gz AVOHBFLEYZUPTI-UHFFFAOYSA-N -2 1 379.459 2.878 50 0 GFAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000011865405 570440599 /nfs/dbraw/zinc/44/05/99/570440599.db2.gz DJSBYOCVGPTSDU-GOSISDBHSA-N -2 1 395.411 2.552 50 0 GFAAML CCC[C@H](CC(=O)[O-])NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000095989916 211292848 /nfs/dbraw/zinc/29/28/48/211292848.db2.gz RIFBOUXNEJKXNX-OAHLLOKOSA-N -2 1 390.461 2.861 50 0 GFAAML O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1ccc(F)c(Cl)c1)OCCO2 ZINC000013090223 551108492 /nfs/dbraw/zinc/10/84/92/551108492.db2.gz CHOCTYWUBPFYCA-UHFFFAOYSA-N -2 1 387.772 2.749 50 0 GFAAML CCN(CC)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2C)cc1C(=O)[O-] ZINC000035397667 570348918 /nfs/dbraw/zinc/34/89/18/570348918.db2.gz HFUILCWQWYWUSA-UHFFFAOYSA-N -2 1 381.429 2.874 50 0 GFAAML COCCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2SC)cc1 ZINC000032803697 570822240 /nfs/dbraw/zinc/82/22/40/570822240.db2.gz ZYEGRXUKYQGDOD-UHFFFAOYSA-N -2 1 397.474 2.933 50 0 GFAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCC1CCC(C(=O)[O-])CC1 ZINC000002103605 570942704 /nfs/dbraw/zinc/94/27/04/570942704.db2.gz YGSACYKGVCBPLQ-UHFFFAOYSA-N -2 1 387.432 2.747 50 0 GFAAML CCN(CC)C(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1 ZINC000013262332 210054668 /nfs/dbraw/zinc/05/46/68/210054668.db2.gz YVDKMPDHVRTHIP-UHFFFAOYSA-N -2 1 390.461 2.976 50 0 GFAAML O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000004662704 570390681 /nfs/dbraw/zinc/39/06/81/570390681.db2.gz GJBQYJGIDGHANX-UHFFFAOYSA-N -2 1 395.487 2.745 50 0 GFAAML O=C1[N-]C(=S)NC1=Cc1cc(Br)c([O-])c(Br)c1 ZINC000016383265 210188825 /nfs/dbraw/zinc/18/88/25/210188825.db2.gz SPEXCGVBDVZFJX-XVNBXDOJSA-N -2 1 378.045 2.674 50 0 GFAAML CCCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-] ZINC000035397249 210683624 /nfs/dbraw/zinc/68/36/24/210683624.db2.gz UJZYKZFZANTGCE-UHFFFAOYSA-N -2 1 393.465 2.826 50 0 GFAAML O=C([O-])c1ccc(NC(=O)c2ccc(C=C3SC(=O)[N-]C3=O)cc2)cc1O ZINC000005345509 570560738 /nfs/dbraw/zinc/56/07/38/570560738.db2.gz XONBQIKSDBEJAD-AUWJEWJLSA-N -2 1 384.369 2.667 50 0 GFAAML COc1cccc([C@@H]2CN(C(=O)c3cc(Cl)ccc3[O-])C[C@H]2C(=O)[O-])c1 ZINC000091621493 211199558 /nfs/dbraw/zinc/19/95/58/211199558.db2.gz PGABBFCMGFMGQM-JKSUJKDBSA-N -2 1 375.808 2.995 50 0 GFAAML CN1C(=O)c2cccc3c2c1ccc3S(=O)(=O)[N-]c1ccc(C(=O)[O-])c(O)c1 ZINC000006720895 570490395 /nfs/dbraw/zinc/49/03/95/570490395.db2.gz PUEZCDCHOQFGGZ-UHFFFAOYSA-N -2 1 398.396 2.634 50 0 GFAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)cnc1N1CCCCCC1 ZINC000064843318 570563198 /nfs/dbraw/zinc/56/31/98/570563198.db2.gz ISNQAPJXSMYWMI-UHFFFAOYSA-N -2 1 375.450 2.961 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)C)cc2)c1C ZINC000010515585 601319368 /nfs/dbraw/zinc/31/93/68/601319368.db2.gz TYDMKRGTFRWRAM-UHFFFAOYSA-N -2 1 376.434 2.504 50 0 GFAAML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cn3cccn3)cc2)cc1F ZINC000078902675 211149636 /nfs/dbraw/zinc/14/96/36/211149636.db2.gz VNFODVDDXDFPLC-UHFFFAOYSA-N -2 1 375.381 2.570 50 0 GFAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2N2CCOCC2)c1 ZINC000007059954 570312813 /nfs/dbraw/zinc/31/28/13/570312813.db2.gz TZQWMMNARIPAFS-UHFFFAOYSA-N -2 1 396.852 2.676 50 0 GFAAML Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Br)ccc1F ZINC000055311607 222019586 /nfs/dbraw/zinc/01/95/86/222019586.db2.gz GPGDFEYOBHYHBF-UHFFFAOYSA-N -2 1 378.175 2.989 50 0 GFAAML CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)ccc1F ZINC000024992079 570408475 /nfs/dbraw/zinc/40/84/75/570408475.db2.gz SRQKBHPOQGVBPL-UHFFFAOYSA-N -2 1 386.788 2.937 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC3)c2)c1C ZINC000012556986 221207075 /nfs/dbraw/zinc/20/70/75/221207075.db2.gz FGDYNNUNQZTWSA-UHFFFAOYSA-N -2 1 388.445 2.695 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2N2CCOCC2)c1C ZINC000006912271 136195234 /nfs/dbraw/zinc/19/52/34/136195234.db2.gz PZSGLASIXSIXIO-UHFFFAOYSA-N -2 1 390.461 2.639 50 0 GFAAML COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000004383839 570725148 /nfs/dbraw/zinc/72/51/48/570725148.db2.gz TZPKFBKDVUXVNR-VGOFMYFVSA-N -2 1 375.358 2.889 50 0 GFAAML Cc1ccc(C(=O)N[C@H](c2nnc(-c3cccs3)o2)P(=O)([O-])[O-])cc1 ZINC000041154269 654623407 /nfs/dbraw/zinc/62/34/07/654623407.db2.gz ATUJPFIVCYBDQE-HNNXBMFYSA-N -2 1 379.334 2.713 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(S(C)(=O)=O)ccc2C)c1C ZINC000012583386 221210394 /nfs/dbraw/zinc/21/03/94/221210394.db2.gz PSQVCHQYTAFQSW-UHFFFAOYSA-N -2 1 397.474 2.514 50 0 GFAAML Cc1cc(C)n(Cc2ccc(C(=O)[N-]n3c(=O)c4ccccc4[n-]c3=S)o2)n1 ZINC000002792281 570518247 /nfs/dbraw/zinc/51/82/47/570518247.db2.gz CWGFNBVBICKDIE-UHFFFAOYSA-N -2 1 395.444 2.524 50 0 GFAAML CN(C)c1cccc(S(=O)(=O)[N-]c2ccc(OC(F)F)c(C(=O)[O-])c2)c1 ZINC000170616530 570874227 /nfs/dbraw/zinc/87/42/27/570874227.db2.gz RKKSLKBQRKRKNX-UHFFFAOYSA-N -2 1 386.376 2.853 50 0 GFAAML COc1ccc(-n2ccnc2-c2ccccc2C(=O)[O-])cc1[N-]S(C)(=O)=O ZINC000077356004 222279687 /nfs/dbraw/zinc/27/96/87/222279687.db2.gz MGQALCZNRYPFQT-UHFFFAOYSA-N -2 1 387.417 2.618 50 0 GFAAML CCCCN(C)c1ncc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000035397247 570368815 /nfs/dbraw/zinc/36/88/15/570368815.db2.gz OKYAUDOEUTYXBR-UHFFFAOYSA-N -2 1 381.429 2.956 50 0 GFAAML O=C([O-])/C=C\c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCCO3)cc1 ZINC000096742826 212155662 /nfs/dbraw/zinc/15/56/62/212155662.db2.gz ZQFQKMXAUVNBJX-WTKPLQERSA-N -2 1 375.402 2.747 50 0 GFAAML O=C([O-])c1csc(S(=O)(=O)[N-]c2cc3c(cc2Cl)OCCO3)c1 ZINC000013278733 221264298 /nfs/dbraw/zinc/26/42/98/221264298.db2.gz MGDMQBYPQIRBBW-UHFFFAOYSA-N -2 1 375.811 2.672 50 0 GFAAML COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)c(F)c1F ZINC000048332695 221988268 /nfs/dbraw/zinc/98/82/68/221988268.db2.gz MZJKCQNMRWPEOF-UHFFFAOYSA-N -2 1 375.324 2.540 50 0 GFAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCCC3)c(C(=O)[O-])c2)c(C)c1 ZINC000064843332 222085340 /nfs/dbraw/zinc/08/53/40/222085340.db2.gz CIGGVGZTVFCWHQ-UHFFFAOYSA-N -2 1 375.450 2.798 50 0 GFAAML COC(=O)C[C@@H](c1c(Cc2ccccc2)[n-][nH]c1=O)c1ccc(C(=O)[O-])cc1 ZINC000096116305 222383075 /nfs/dbraw/zinc/38/30/75/222383075.db2.gz OZBVDCMBJLXETK-MRXNPFEDSA-N -2 1 380.400 2.687 50 0 GFAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(-c3nncn3C)cc2)c1C ZINC000032833705 570845412 /nfs/dbraw/zinc/84/54/12/570845412.db2.gz BLXJXSNKJULBIS-UHFFFAOYSA-N -2 1 386.433 2.598 50 0 GFAAML COc1cc(F)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])c(F)cc2F)cc1OC ZINC000047317982 570953489 /nfs/dbraw/zinc/95/34/89/570953489.db2.gz UAIRBNJJJGBMOI-UHFFFAOYSA-N -2 1 391.323 2.620 50 0 GFAAML O=S(=O)([N-]c1cccc2ccccc21)c1ccc2c(c1)S(=O)(=O)[N-]C=N2 ZINC000013363247 221266566 /nfs/dbraw/zinc/26/65/66/221266566.db2.gz SMWKRWIMLSMCFU-UHFFFAOYSA-N -2 1 387.442 2.592 50 0 GFAAML CN(C)c1ncc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000035397744 570348891 /nfs/dbraw/zinc/34/88/91/570348891.db2.gz JYJZCNZAGMMVQN-UHFFFAOYSA-N -2 1 390.248 2.953 50 0 GFAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2Cl)ccc1N1CCOCC1 ZINC000032962226 570542915 /nfs/dbraw/zinc/54/29/15/570542915.db2.gz VCBMWTLHEMUWKK-UHFFFAOYSA-N -2 1 396.852 2.676 50 0 GFAAML NC(=O)c1cc(-c2oc3c(c2CC(=O)[O-])c(=O)oc2ccccc32)ccc1[O-] ZINC000524731283 570766071 /nfs/dbraw/zinc/76/60/71/570766071.db2.gz RKTLXGGMZVUTRW-UHFFFAOYSA-N -2 1 379.324 2.638 50 0 GFAAML CCc1ccc(S(=O)(=O)[N-]c2cnc(N(CC)CC)c(C(=O)[O-])c2)cc1 ZINC000035397661 570348963 /nfs/dbraw/zinc/34/89/63/570348963.db2.gz XXPWZADLFDSEIC-UHFFFAOYSA-N -2 1 377.466 2.989 50 0 GFAAML CN1c2ccc(S(=O)(=O)[N-]c3cccc(C(=O)[O-])c3)c3cccc(c23)C1=O ZINC000004660895 570390563 /nfs/dbraw/zinc/39/05/63/570390563.db2.gz KQTYCEJBQKGRKN-UHFFFAOYSA-N -2 1 382.397 2.929 50 0 GFAAML CC(C)[C@@H]1Cc2c(sc3c2-c2n[n-]c(=S)n2-c2nnc([S-])n2-3)CO1 ZINC000005899026 570461226 /nfs/dbraw/zinc/46/12/26/570461226.db2.gz MUGLCSNKZBMAQY-ZETCQYMHSA-N -2 1 378.508 2.938 50 0 GFAAML Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1c(F)cccc1-n1cccn1 ZINC000078789942 222296442 /nfs/dbraw/zinc/29/64/42/222296442.db2.gz LLAOCXQZTLXVPX-UHFFFAOYSA-N -2 1 381.410 2.880 50 0 GFAAML CCn1c2ccccc2c([O-])c(C(=O)Nc2c([O-])c3ccccc3[nH]c2=O)c1=O ZINC000100709262 570274989 /nfs/dbraw/zinc/27/49/89/570274989.db2.gz UEIHKCOBJNCKBG-UHFFFAOYSA-N -2 1 391.383 2.526 50 0 GFAAML